1,3-Dithiane C4H8S2 structure

C4H8S2 structure
Molecular Formula C4H8S2
Average mass 120.236 Da
Density 1.1±0.1 g/cm3
Boiling Point 195.0±23.0 °C at 760 mmHg
Flash Point 90.6±0.0 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 43.8±3.0 dyne/cm
Molar Volume 105.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1002 (estimated with error: 46) NIST Spectra mainlib_118607, replib_197155, replib_192109, replib_235972
    • Retention Index (Normal Alkane):

      1099 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 505237; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T., Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution, J. Agric. Food Chem., 42, 1994, 146-153.) NIST Spectra nist ri
    • Retention Index (Linear):

      1027 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 505237; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5′-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1296 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 505237; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 37(3), 1989, 730-734., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 505237; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 37(3), 1989, 725-730.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 195.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.574
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.01
ACD/KOC (pH 5.5): 253.35
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 253.35
Polar Surface Area: 51 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 105.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.77 (Modified Grain method)
 MP (exp database): 54 deg C
 Subcooled liquid VP: 1.43 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1384
 log Kow used: 2.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6417.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.91E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.801E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (KowWin est)
 Log Kaw used: -3.697 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.877
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6903
 Biowin2 (Non-Linear Model) : 0.7861
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9335 (weeks )
 Biowin4 (Primary Survey Model) : 3.6743 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4334
 Biowin6 (MITI Non-Linear Model): 0.5002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3560
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3648
 BioHC Half-Life (days) : 23.1653

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 191 Pa (1.43 mm Hg)
 Log Koa (Koawin est ): 5.877
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.57E-008 
 Octanol/air (Koa) model: 1.85E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.68E-007 
 Mackay model : 1.26E-006 
 Octanol/air (Koa) model: 1.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 79.5592 E-12 cm3/molecule-sec
 Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.613 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 165.5
 Log Koc: 2.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.977 (BCF = 9.475)
 log Kow used: 2.18 (estimated)

 Volatilization from Water:
 Henry LC: 4.91E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 131.9 hours (5.494 days)
 Half-Life from Model Lake : 1531 hours (63.77 days)

 Removal In Wastewater Treatment:
 Total removal: 2.72 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.369 3.23 1000 
 Water 29.9 360 1000 
 Soil 69.6 720 1000 
 Sediment 0.131 3.24e+003 0 
 Persistence Time: 421 hr




 

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